MiMeDB: Showing metabocard for CDP-Ethanolamine (MMDBc0032973)

Microbial

Human

Plant

Animal

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:29:28 UTC

Update Date

2024-04-30 19:57:09 UTC

Metabolite ID

MMDBc0032973

Metabolite Identification

Common Name

CDP-Ethanolamine

Description

CDP-ethanolamine, also known as cytidine 5’-diphosphoethanolamine, belongs to the class of organic compounds known as CDP-ethanolamines. These are phosphoethanolamines that consist of an ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen. CDP-ethanolamine is a very strong basic compound (based on its pKa). In humans, CDP-ethanolamine is involved in phosphatidylethanolamine biosynthesis. Outside of the human body, CDP-ethanolamine has been detected, but not quantified in, several different foods, such as Chinese water chestnuts, buffalo currants, red huckleberries, eggplants, and brazil nuts. This could make CDP-ethanolamine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652307092019182D          

 28 29  0  0  0  0            999 V2000
   -2.6678    1.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    0.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.3105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.2981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    0.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -0.2981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264   -1.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    0.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2012    0.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3762    0.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1213    0.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 23  1  0  0  0  0
 22 23  1  0  0  0  0
 18 16  2  0  0  0  0
 20 17  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 26  1  1  6  0  0  0
 25 23  1  1  0  0  0
 28  3  1  1  0  0  0
 27  2  1  6  0  0  0
M  END

HMDB0001564
     RDKit          3D
CDP-ethanolamine
 48 49  0  0  0  0  0  0  0  0999 V2000
    8.2504    0.2120    0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170    0.6855    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.8822    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.3420    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -0.1439    0.4785 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6228    0.6928   -0.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -1.6928    0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.4838    1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    1.2395    1.4687 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2605    2.0146    2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.3450    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486    0.0746    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -0.0055   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -1.1147   -0.2953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9630   -0.8350    0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -1.1604   -0.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2834   -0.5333    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    0.6375    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    1.2007    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7054    0.5788    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9442    1.1245    1.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6430   -0.5879    0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.1230   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -2.2323   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -0.5767   -1.6450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5170   -0.9988   -2.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.1463   -1.7461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3723   -2.4740   -2.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    0.7387   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -0.8321   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768    1.6408    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320   -0.0613    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    1.1795    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    1.6319    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -2.4020    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    2.9159    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    0.9313   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -0.1947   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -2.0693    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -2.2356   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    1.1138    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069    2.1407    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735    0.5089    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803    2.0900    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    0.5149   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.1769   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.5309   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -3.1083   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 14  1  0
 23 17  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  7 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  1
 16 40  1  6
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  6
 28 48  1  0
M  END


  Mrv1652307092019182D          

 28 29  0  0  0  0            999 V2000
   -2.6678    1.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    0.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.3105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.2981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    0.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -0.2981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264   -1.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    0.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2012    0.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3762    0.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1213    0.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 23  1  0  0  0  0
 22 23  1  0  0  0  0
 18 16  2  0  0  0  0
 20 17  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 26  1  1  6  0  0  0
 25 23  1  1  0  0  0
 28  3  1  1  0  0  0
 27  2  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032973

> <DATABASE_NAME>
MIME

> <SMILES>
NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1

> <INCHI_KEY>
WVIMUEUQJFPNDK-PEBGCTIMSA-N

> <FORMULA>
C11H20N4O11P2

> <MOLECULAR_WEIGHT>
446.2442

> <EXACT_MASS>
446.060380526

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43584891825323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-4.126623927949734

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.5490577422693175

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7663510536433256

> <JCHEM_PKA_STRONGEST_BASIC>
9.998799418056006

> <JCHEM_POLAR_SURFACE_AREA>
237.67999999999995

> <JCHEM_REFRACTIVITY>
100.13519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001564
     RDKit          3D
CDP-ethanolamine
 48 49  0  0  0  0  0  0  0  0999 V2000
    8.2504    0.2120    0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170    0.6855    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.8822    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.3420    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -0.1439    0.4785 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6228    0.6928   -0.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -1.6928    0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.4838    1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    1.2395    1.4687 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2605    2.0146    2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.3450    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486    0.0746    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -0.0055   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -1.1147   -0.2953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9630   -0.8350    0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -1.1604   -0.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2834   -0.5333    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    0.6375    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    1.2007    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7054    0.5788    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9442    1.1245    1.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6430   -0.5879    0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.1230   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -2.2323   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -0.5767   -1.6450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5170   -0.9988   -2.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.1463   -1.7461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3723   -2.4740   -2.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    0.7387   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -0.8321   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768    1.6408    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320   -0.0613    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    1.1795    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    1.6319    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -2.4020    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    2.9159    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    0.9313   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -0.1947   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -2.0693    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -2.2356   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    1.1138    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069    2.1407    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735    0.5089    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803    2.0900    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    0.5149   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.1769   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.5309   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -3.1083   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 14  1  0
 23 17  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  7 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  1
 16 40  1  6
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  6
 28 48  1  0
M  END

HEADER    PROTEIN                                 09-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-20         0                                  
HETATM    1  O   UNK     0      -4.980   2.896   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.633   2.881   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.757  -0.580   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.578   0.190   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       1.916  -0.580   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       3.253   0.190   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       4.599  -0.556   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       5.937   0.213   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.275  -0.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.608   0.213   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.943  -0.556   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       3.832  -1.893   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.374  -1.893   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.141  -1.916   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.687  -1.916   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.266   1.731   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -9.943  -2.896   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -7.266   0.188   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -8.600  -0.582   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -8.600  -2.122   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.266  -2.892   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.932  -2.122   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -5.932  -0.582   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -3.339  -0.730   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.585   0.175   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.109   1.639   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.569   1.639   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.093   0.175   0.000  0.00  0.00           C+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3    4   28                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14   15                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   12   13                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    5                                                            
CONECT   15    5                                                            
CONECT   16   18                                                            
CONECT   17   20                                                            
CONECT   18   19   23   16                                                  
CONECT   19   18   20                                                       
CONECT   20   21   19   17                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   18   22   25                                                  
CONECT   24   25   28                                                       
CONECT   25   26   24   23                                                  
CONECT   26   25   27    1                                                  
CONECT   27   26   28    2                                                  
CONECT   28   27   24    3                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0001564
HETATM    1  N1  UNL     1       8.250   0.212   0.050  1.00  0.00           N  
HETATM    2  C1  UNL     1       7.617   0.685   1.266  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.128   0.882   1.067  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.560  -0.342   0.704  1.00  0.00           O  
HETATM    5  P1  UNL     1       3.914  -0.144   0.478  1.00  0.00           P  
HETATM    6  O2  UNL     1       3.623   0.693  -0.751  1.00  0.00           O  
HETATM    7  O3  UNL     1       3.247  -1.693   0.208  1.00  0.00           O  
HETATM    8  O4  UNL     1       3.158   0.484   1.853  1.00  0.00           O  
HETATM    9  P2  UNL     1       1.698   1.239   1.469  1.00  0.00           P  
HETATM   10  O5  UNL     1       1.260   2.015   2.691  1.00  0.00           O  
HETATM   11  O6  UNL     1       1.872   2.345   0.204  1.00  0.00           O  
HETATM   12  O7  UNL     1       0.549   0.075   1.147  1.00  0.00           O  
HETATM   13  C3  UNL     1       0.194  -0.005  -0.181  1.00  0.00           C  
HETATM   14  C4  UNL     1      -0.860  -1.115  -0.295  1.00  0.00           C  
HETATM   15  O8  UNL     1      -1.963  -0.835   0.464  1.00  0.00           O  
HETATM   16  C5  UNL     1      -3.087  -1.160  -0.284  1.00  0.00           C  
HETATM   17  N2  UNL     1      -4.283  -0.533   0.187  1.00  0.00           N  
HETATM   18  C6  UNL     1      -4.309   0.637   0.857  1.00  0.00           C  
HETATM   19  C7  UNL     1      -5.495   1.201   1.290  1.00  0.00           C  
HETATM   20  C8  UNL     1      -6.705   0.579   1.050  1.00  0.00           C  
HETATM   21  N3  UNL     1      -7.944   1.124   1.478  1.00  0.00           N  
HETATM   22  N4  UNL     1      -6.643  -0.588   0.379  1.00  0.00           N  
HETATM   23  C9  UNL     1      -5.473  -1.123  -0.037  1.00  0.00           C  
HETATM   24  O9  UNL     1      -5.474  -2.232  -0.669  1.00  0.00           O  
HETATM   25  C10 UNL     1      -2.690  -0.577  -1.645  1.00  0.00           C  
HETATM   26  O10 UNL     1      -3.517  -0.999  -2.653  1.00  0.00           O  
HETATM   27  C11 UNL     1      -1.289  -1.146  -1.746  1.00  0.00           C  
HETATM   28  O11 UNL     1      -1.372  -2.474  -2.194  1.00  0.00           O  
HETATM   29  H1  UNL     1       7.933   0.739  -0.778  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.082  -0.832  -0.063  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.077   1.641   1.563  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.732  -0.061   2.077  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.681   1.180   2.032  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.905   1.632   0.306  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.870  -2.402   0.522  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.658   2.916   0.445  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.305   0.931  -0.462  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.022  -0.195  -0.868  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.419  -2.069   0.016  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.253  -2.236  -0.344  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.353   1.114   1.038  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.507   2.141   1.827  1.00  0.00           H  
HETATM   43  H15 UNL     1      -8.573   0.509   2.033  1.00  0.00           H  
HETATM   44  H16 UNL     1      -8.280   2.090   1.285  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.602   0.515  -1.540  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.993  -1.177  -3.460  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.635  -0.531  -2.394  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.003  -3.108  -1.547  1.00  0.00           H  
CONECT    1    2   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   35
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   11   36
CONECT   12   13
CONECT   13   14   37   38
CONECT   14   15   27   39
CONECT   15   16
CONECT   16   17   25   40
CONECT   17   18   23
CONECT   18   19   19   41
CONECT   19   20   42
CONECT   20   21   22   22
CONECT   21   43   44
CONECT   22   23
CONECT   23   24   24
CONECT   25   26   27   45
CONECT   26   46
CONECT   27   28   47
CONECT   28   48
END

HMDB0001564
     RDKit          3D
CDP-ethanolamine
 48 49  0  0  0  0  0  0  0  0999 V2000
    8.2504    0.2120    0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170    0.6855    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.8822    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.3420    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -0.1439    0.4785 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6228    0.6928   -0.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -1.6928    0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.4838    1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    1.2395    1.4687 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2605    2.0146    2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.3450    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486    0.0746    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -0.0055   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -1.1147   -0.2953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9630   -0.8350    0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -1.1604   -0.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2834   -0.5333    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    0.6375    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    1.2007    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7054    0.5788    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9442    1.1245    1.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6430   -0.5879    0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.1230   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -2.2323   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -0.5767   -1.6450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5170   -0.9988   -2.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.1463   -1.7461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3723   -2.4740   -2.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    0.7387   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -0.8321   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0768    1.6408    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320   -0.0613    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    1.1795    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    1.6319    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -2.4020    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    2.9159    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    0.9313   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -0.1947   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -2.0693    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -2.2356   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    1.1138    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069    2.1407    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735    0.5089    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803    2.0900    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    0.5149   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.1769   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.5309   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -3.1083   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 14  1  0
 23 17  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  7 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  1
 16 40  1  6
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  6
 28 48  1  0
M  END

Synonyms

Value	Source
CDP Ethanolamine	ChEBI
Cytidine 5'-(trihydrogen diphosphate), p'-(2-aminoethyl) ester	ChEBI
Cytidine diphosphate ethanolamine	ChEBI
Cytidine 5'-(trihydrogen diphosphoric acid), p'-(2-aminoethyl) ester	Generator
Cytidine diphosphoric acid ethanolamine	Generator
CDPethanolamine	HMDB
CDP Ethanolamine, p'-(32)P-labeled	MeSH, HMDB
CDP-ethanolamine	HMDB
Cytidine 5'-diphosphate ethanolamine	HMDB
Cytidine 5'-diphosphoethanolamine	HMDB
Cytidine 5’-diphosphate ethanolamine	HMDB
Cytidine 5’-diphosphoethanolamine	HMDB
Cytidine diphosphoethanolamine	HMDB

Molecular Formula

C₁₁H₂₀N₄O₁₁P₂

Average Mass

446.2442

Monoisotopic Mass

446.060380526

IUPAC Name

(2-aminoethoxy)[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

Traditional Name

2-aminoethoxy({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

CAS Registry Number

3036-18-8

SMILES

NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O

InChI Identifier

InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1

InChI Key

WVIMUEUQJFPNDK-PEBGCTIMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cdp-ethanolamines. These are phosphoethanolamines that consist of an ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

CDP-ethanolamines

Alternative Parents

Substituents

Cdp-ethanolamine
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Phosphoethanolamine
Hydroxypyrimidine
Monoalkyl phosphate
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Tetrahydrofuran
Heteroaromatic compound
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Primary amine
Organic oxide
Amine
Alcohol
Organopnictogen compound
Primary aliphatic amine
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

nucleotide-(amino alcohol)s (CHEBI:16732 )
phosphoethanolamine (CHEBI:16732 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	13.2 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-4.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	237.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	100.14 m³·mol⁻¹	ChemAxon
Polarizability	37.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-6793400000-ac76da0c6087752db3c9	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00pj-8972160000-fd358ed61430e64ed4e0	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 17V, negative	splash10-0002-0000900000-0b86b2b2cfc17d95ff90	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 19V, negative	splash10-0002-1012900000-c5804a13d813a5377b79	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 23V, negative	splash10-0032-8157900000-36b36bcbce04a95bf962	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 29V, negative	splash10-004i-9122000000-f9d8d35bd43030c78e8b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 35V, negative	splash10-004i-9100000000-8db373393648433147a0	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 42V, negative	splash10-004i-9100000000-1cb47f991b97749fba0b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 50V, negative	splash10-004i-9000000000-4a5fcad27ccf2ff23957	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 63V, negative	splash10-004i-9000000000-6b08787f67155728185f	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, negative	splash10-001i-0029000000-1668461b10d942d91cf9	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, negative	splash10-004i-9300000000-8eef8ed8fdaa72ae58a8	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, negative	splash10-03fr-1390000000-88ee14c068713b4ad543	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, negative	splash10-00di-0290000000-3006b045a5e65ff5fa52	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, negative	splash10-0a4i-0900000000-4a998d56bcc8853cc4ae	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 53V, negative	splash10-0002-3012900000-be071eccb64015240644	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 64V, negative	splash10-004i-9124300000-5d5dc9798e172dc0a1e0	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 78V, negative	splash10-004i-9100000000-c769c60b7993983641f0	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 92V, negative	splash10-004i-9100000000-1837fdf24962abbe6805	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, negative	splash10-001i-0009000000-0d7a52eebf0db4a36d24	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 20V, negative	splash10-001i-2129000000-a4a5a49c30ed6207c333	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-5910100000-2a4aae3a59f3f928bc14	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-7900000000-70f4dc43398ae42bd718	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9700000000-2d6893ab115d449880c3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gvk-1512900000-bd91f3bd3454ae8dc4da	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0n4i-6942200000-8c75516485feb49d2fa1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tf-5900000000-624299483014ca3a86f4	2016-09-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	671.9
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	540.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-24	57.7
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	267.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	322.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	249.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	382.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	1004.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	596.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	159.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	627.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	173.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	32.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	563.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	1044.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	60.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	320.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	594.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	547.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	CDP-Ethanolamine_TMS_1	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OCCN)O[C@H]1N1C=CC(N)=NC1=O	standard non polar	2025-10-24	2621.78
Gas Chromatography	CDP-Ethanolamine_TMS_2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	1855.82
Gas Chromatography	CDP-Ethanolamine_TMS_3	C[Si](C)(C)OP(=O)(OCCN)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	2612.55
Gas Chromatography	CDP-Ethanolamine_TMS_4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OCCN	standard non polar	2025-10-24	2225.86
Gas Chromatography	CDP-Ethanolamine_TMS_5	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	2143.78
Gas Chromatography	CDP-Ethanolamine_TMS_6	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN)[C@@H](O)[C@H]2O)C=C1	standard non polar	2025-10-24	2181.01
Gas Chromatography	CDP-Ethanolamine_TMS_7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1269.21
Gas Chromatography	CDP-Ethanolamine_TMS_8	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)O[C@H]1N1C=CC(N)=NC1=O	standard non polar	2025-10-24	1941.96
Gas Chromatography	CDP-Ethanolamine_TMS_9	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	standard non polar	2025-10-24	2026.55
Gas Chromatography	CDP-Ethanolamine_TMS_10	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	1771.83
Gas Chromatography	CDP-Ethanolamine_TMS_11	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	2109.06
Gas Chromatography	CDP-Ethanolamine_TMS_12	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	1507.74
Gas Chromatography	CDP-Ethanolamine_TMS_13	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	1655.14
Gas Chromatography	CDP-Ethanolamine_TMS_14	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1872.13
Gas Chromatography	CDP-Ethanolamine_TMS_15	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-24	2761.24
Gas Chromatography	CDP-Ethanolamine_TMS_16	C[Si](C)(C)OP(=O)(OCCN)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	2820.37
Gas Chromatography	CDP-Ethanolamine_TMS_17	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	1145.18
Gas Chromatography	CDP-Ethanolamine_TMS_18	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	standard non polar	2025-10-24	2437.33
Gas Chromatography	CDP-Ethanolamine_TMS_19	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)[C@@H](O)[C@H]2O)C=C1	standard non polar	2025-10-24	1930.42
Gas Chromatography	CDP-Ethanolamine_TMS_20	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1410.02
Gas Chromatography	CDP-Ethanolamine_TMS_21	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	1514.1
Gas Chromatography	CDP-Ethanolamine_TMS_22	C[Si](C)(C)N(CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[Si](C)(C)C	standard non polar	2025-10-24	1792.07
Gas Chromatography	CDP-Ethanolamine_TMS_23	C[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C	standard non polar	2025-10-24	1958.0
Gas Chromatography	CDP-Ethanolamine_TMS_24	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2626.32
Gas Chromatography	CDP-Ethanolamine_TMS_25	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1988.53
Gas Chromatography	CDP-Ethanolamine_TMS_26	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1290.94
Gas Chromatography	CDP-Ethanolamine_TMS_27	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	1381.5
Gas Chromatography	CDP-Ethanolamine_TMS_28	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	standard non polar	2025-10-24	1020.21
Gas Chromatography	CDP-Ethanolamine_TMS_29	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1224.35
Gas Chromatography	CDP-Ethanolamine_TMS_30	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	3069.74
Gas Chromatography	CDP-Ethanolamine_TMS_31	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	1909.34
Gas Chromatography	CDP-Ethanolamine_TMS_32	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	1992.18
Gas Chromatography	CDP-Ethanolamine_TMS_33	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	2953.4
Gas Chromatography	CDP-Ethanolamine_TMS_34	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	standard non polar	2025-10-24	1642.74
Gas Chromatography	CDP-Ethanolamine_TMS_35	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OCCN)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard non polar	2025-10-24	1195.22
Gas Chromatography	CDP-Ethanolamine_TMS_36	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	1477.06
Gas Chromatography	CDP-Ethanolamine_TMS_37	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1760.66
Gas Chromatography	CDP-Ethanolamine_TMS_38	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-24	1205.68
Gas Chromatography	CDP-Ethanolamine_TMS_39	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2168.67
Gas Chromatography	CDP-Ethanolamine_TMS_40	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-24	1382.99
Gas Chromatography	CDP-Ethanolamine_TMS_41	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	864.228
Gas Chromatography	CDP-Ethanolamine_TMS_42	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	2744.26
Gas Chromatography	CDP-Ethanolamine_TMS_43	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	1392.7
Gas Chromatography	CDP-Ethanolamine_TMS_44	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1996.44
Gas Chromatography	CDP-Ethanolamine_TMS_45	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	standard non polar	2025-10-24	1885.85
Gas Chromatography	CDP-Ethanolamine_TMS_46	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	1925.56
Gas Chromatography	CDP-Ethanolamine_TMS_47	C[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	1629.99
Gas Chromatography	CDP-Ethanolamine_TMS_48	C[Si](C)(C)OP(=O)(OCCN)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	2329.09
Gas Chromatography	CDP-Ethanolamine_TMS_49	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1650.0
Gas Chromatography	CDP-Ethanolamine_TMS_50	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OCCN	standard non polar	2025-10-24	2210.87
Gas Chromatography	CDP-Ethanolamine_TMS_51	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	3121.45
Gas Chromatography	CDP-Ethanolamine_TMS_52	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	standard non polar	2025-10-24	1466.85
Gas Chromatography	CDP-Ethanolamine_TMS_53	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	2527.25
Gas Chromatography	CDP-Ethanolamine_TMS_54	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2462.89
Gas Chromatography	CDP-Ethanolamine_TMS_55	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1536.4
Gas Chromatography	CDP-Ethanolamine_TMS_56	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	1606.32
Gas Chromatography	CDP-Ethanolamine_TMS_57	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2333.16
Gas Chromatography	CDP-Ethanolamine_TMS_58	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	1540.05
Gas Chromatography	CDP-Ethanolamine_TMS_59	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2027.76
Gas Chromatography	CDP-Ethanolamine_TMS_60	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1904.33
Gas Chromatography	CDP-Ethanolamine_TMS_61	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1962.94
Gas Chromatography	CDP-Ethanolamine_TMS_62	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1633.0
Gas Chromatography	CDP-Ethanolamine_TMS_63	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	2176.3
Gas Chromatography	CDP-Ethanolamine_TMS_64	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1730.83
Gas Chromatography	CDP-Ethanolamine_TMS_65	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	standard non polar	2025-10-24	683.658
Gas Chromatography	CDP-Ethanolamine_TMS_66	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard non polar	2025-10-24	2084.9
Gas Chromatography	CDP-Ethanolamine_TMS_67	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	1661.56
Gas Chromatography	CDP-Ethanolamine_TMS_68	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	standard non polar	2025-10-24	2435.77
Gas Chromatography	CDP-Ethanolamine_TMS_69	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard non polar	2025-10-24	2273.12
Gas Chromatography	CDP-Ethanolamine_TMS_70	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	1926.52
Gas Chromatography	CDP-Ethanolamine_TMS_71	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	1518.75
Gas Chromatography	CDP-Ethanolamine_TMS_72	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1857.82
Gas Chromatography	CDP-Ethanolamine_TMS_73	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-24	2321.89
Gas Chromatography	CDP-Ethanolamine_TMS_74	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1982.28
Gas Chromatography	CDP-Ethanolamine_TMS_75	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	1145.64
Gas Chromatography	CDP-Ethanolamine_TMS_76	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	2494.03
Gas Chromatography	CDP-Ethanolamine_TMS_77	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1888.26
Gas Chromatography	CDP-Ethanolamine_TMS_78	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	2307.8
Gas Chromatography	CDP-Ethanolamine_TMS_79	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	2649.85
Gas Chromatography	CDP-Ethanolamine_TMS_80	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-24	1311.54
Gas Chromatography	CDP-Ethanolamine_TMS_81	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2623.44
Gas Chromatography	CDP-Ethanolamine_TMS_82	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	942.274
Gas Chromatography	CDP-Ethanolamine_TMS_83	C[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	2250.72
Gas Chromatography	CDP-Ethanolamine_TMS_84	C[Si](C)(C)OP(=O)(OCCN)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	2191.03
Gas Chromatography	CDP-Ethanolamine_TMS_85	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	standard non polar	2025-10-24	2441.37
Gas Chromatography	CDP-Ethanolamine_TMS_86	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	2554.4
Gas Chromatography	CDP-Ethanolamine_TMS_87	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	standard non polar	2025-10-24	2145.11
Gas Chromatography	CDP-Ethanolamine_TMS_88	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1923.78
Gas Chromatography	CDP-Ethanolamine_TMS_89	C[Si](C)(C)N(CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)[Si](C)(C)C	standard non polar	2025-10-24	1506.62
Gas Chromatography	CDP-Ethanolamine_TMS_90	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	989.307
Gas Chromatography	CDP-Ethanolamine_TMS_91	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	2177.56
Gas Chromatography	CDP-Ethanolamine_TMS_92	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2724.93
Gas Chromatography	CDP-Ethanolamine_TMS_93	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1757.64
Gas Chromatography	CDP-Ethanolamine_TMS_94	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1599.14
Gas Chromatography	CDP-Ethanolamine_TMS_95	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	3389.77
Gas Chromatography	CDP-Ethanolamine_TMS_96	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2846.8
Gas Chromatography	CDP-Ethanolamine_TMS_97	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2385.58
Gas Chromatography	CDP-Ethanolamine_TMS_98	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	1673.12
Gas Chromatography	CDP-Ethanolamine_TMS_99	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	419.403
Gas Chromatography	CDP-Ethanolamine_TMS_100	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	2235.3
Gas Chromatography	CDP-Ethanolamine_TMS_101	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	standard non polar	2025-10-24	219.557
Gas Chromatography	CDP-Ethanolamine_TMS_102	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard non polar	2025-10-24	2761.85
Gas Chromatography	CDP-Ethanolamine_TMS_103	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	1974.41
Gas Chromatography	CDP-Ethanolamine_TMS_104	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	3833.93
Gas Chromatography	CDP-Ethanolamine_TMS_105	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	1600.98
Gas Chromatography	CDP-Ethanolamine_TMS_106	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	3295.04
Gas Chromatography	CDP-Ethanolamine_TMS_107	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard non polar	2025-10-24	2479.53
Gas Chromatography	CDP-Ethanolamine_TMS_108	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1947.94
Gas Chromatography	CDP-Ethanolamine_TMS_109	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	1543.2
Gas Chromatography	CDP-Ethanolamine_TMS_110	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	1663.09
Gas Chromatography	CDP-Ethanolamine_TMS_111	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-24	2439.39
Gas Chromatography	CDP-Ethanolamine_TMS_112	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1708.2
Gas Chromatography	CDP-Ethanolamine_TMS_113	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-24	2738.67
Gas Chromatography	CDP-Ethanolamine_TMS_114	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2887.16
Gas Chromatography	CDP-Ethanolamine_TMS_115	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	2504.43
Gas Chromatography	CDP-Ethanolamine_TMS_116	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	standard non polar	2025-10-24	1913.64
Gas Chromatography	CDP-Ethanolamine_TMS_117	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1440.66
Gas Chromatography	CDP-Ethanolamine_TMS_118	C[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	2225.78
Gas Chromatography	CDP-Ethanolamine_TMS_119	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2120.88
Gas Chromatography	CDP-Ethanolamine_TMS_120	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2726.04
Gas Chromatography	CDP-Ethanolamine_TMS_121	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1918.48
Gas Chromatography	CDP-Ethanolamine_TMS_122	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	688.479
Gas Chromatography	CDP-Ethanolamine_TMS_123	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	2471.43
Gas Chromatography	CDP-Ethanolamine_TMS_124	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1379.82
Gas Chromatography	CDP-Ethanolamine_TMS_125	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	2346.01
Gas Chromatography	CDP-Ethanolamine_TMS_126	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	3544.18
Gas Chromatography	CDP-Ethanolamine_TMS_127	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1180.71
Gas Chromatography	CDP-Ethanolamine_TMS_128	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-24	912.696
Gas Chromatography	CDP-Ethanolamine_TMS_129	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	2133.93
Gas Chromatography	CDP-Ethanolamine_TMS_130	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard non polar	2025-10-24	3012.88
Gas Chromatography	CDP-Ethanolamine_TMS_131	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard non polar	2025-10-24	2673.8
Gas Chromatography	CDP-Ethanolamine_TMS_132	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-24	863.229
Gas Chromatography	CDP-Ethanolamine_TMS_133	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2688.73
Gas Chromatography	CDP-Ethanolamine_TMS_134	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	995.168
Gas Chromatography	CDP-Ethanolamine_TMS_135	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard non polar	2025-10-24	1766.29
Gas Chromatography	CDP-Ethanolamine_TMS_136	C[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	2069.71
Gas Chromatography	CDP-Ethanolamine_TMS_1	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OCCN)O[C@H]1N1C=CC(N)=NC1=O	standard polar	2025-10-24	2398.67
Gas Chromatography	CDP-Ethanolamine_TMS_2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard polar	2025-10-24	1458.39
Gas Chromatography	CDP-Ethanolamine_TMS_3	C[Si](C)(C)OP(=O)(OCCN)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	3088.96
Gas Chromatography	CDP-Ethanolamine_TMS_4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OCCN	standard polar	2025-10-24	2202.18
Gas Chromatography	CDP-Ethanolamine_TMS_5	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1857.76
Gas Chromatography	CDP-Ethanolamine_TMS_6	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN)[C@@H](O)[C@H]2O)C=C1	standard polar	2025-10-24	2281.77
Gas Chromatography	CDP-Ethanolamine_TMS_7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2251.56
Gas Chromatography	CDP-Ethanolamine_TMS_8	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)O[C@H]1N1C=CC(N)=NC1=O	standard polar	2025-10-24	2121.44
Gas Chromatography	CDP-Ethanolamine_TMS_9	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	standard polar	2025-10-24	2539.65
Gas Chromatography	CDP-Ethanolamine_TMS_10	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2072.97
Gas Chromatography	CDP-Ethanolamine_TMS_11	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	1137.9
Gas Chromatography	CDP-Ethanolamine_TMS_12	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard polar	2025-10-24	1625.74
Gas Chromatography	CDP-Ethanolamine_TMS_13	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard polar	2025-10-24	1718.41
Gas Chromatography	CDP-Ethanolamine_TMS_14	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1649.95
Gas Chromatography	CDP-Ethanolamine_TMS_15	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-24	2138.02
Gas Chromatography	CDP-Ethanolamine_TMS_16	C[Si](C)(C)OP(=O)(OCCN)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	2444.39
Gas Chromatography	CDP-Ethanolamine_TMS_17	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1741.04
Gas Chromatography	CDP-Ethanolamine_TMS_18	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	standard polar	2025-10-24	3535.33
Gas Chromatography	CDP-Ethanolamine_TMS_19	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)[C@@H](O)[C@H]2O)C=C1	standard polar	2025-10-24	1681.88
Gas Chromatography	CDP-Ethanolamine_TMS_20	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	2349.05
Gas Chromatography	CDP-Ethanolamine_TMS_21	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	2150.81
Gas Chromatography	CDP-Ethanolamine_TMS_22	C[Si](C)(C)N(CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[Si](C)(C)C	standard polar	2025-10-24	2440.37
Gas Chromatography	CDP-Ethanolamine_TMS_23	C[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C	standard polar	2025-10-24	2539.82
Gas Chromatography	CDP-Ethanolamine_TMS_24	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2432.38
Gas Chromatography	CDP-Ethanolamine_TMS_25	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1956.78
Gas Chromatography	CDP-Ethanolamine_TMS_26	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2736.2
Gas Chromatography	CDP-Ethanolamine_TMS_27	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	1671.55
Gas Chromatography	CDP-Ethanolamine_TMS_28	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	standard polar	2025-10-24	1299.8
Gas Chromatography	CDP-Ethanolamine_TMS_29	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1583.08
Gas Chromatography	CDP-Ethanolamine_TMS_30	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	1355.51
Gas Chromatography	CDP-Ethanolamine_TMS_31	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	1687.39
Gas Chromatography	CDP-Ethanolamine_TMS_32	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	1103.1
Gas Chromatography	CDP-Ethanolamine_TMS_33	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	3102.62
Gas Chromatography	CDP-Ethanolamine_TMS_34	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	standard polar	2025-10-24	1526.46
Gas Chromatography	CDP-Ethanolamine_TMS_35	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OCCN)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard polar	2025-10-24	2848.0
Gas Chromatography	CDP-Ethanolamine_TMS_36	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard polar	2025-10-24	2208.55
Gas Chromatography	CDP-Ethanolamine_TMS_37	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2304.32
Gas Chromatography	CDP-Ethanolamine_TMS_38	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-24	1700.54
Gas Chromatography	CDP-Ethanolamine_TMS_39	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2884.38
Gas Chromatography	CDP-Ethanolamine_TMS_40	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-24	1342.9
Gas Chromatography	CDP-Ethanolamine_TMS_41	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1352.77
Gas Chromatography	CDP-Ethanolamine_TMS_42	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard polar	2025-10-24	1905.35
Gas Chromatography	CDP-Ethanolamine_TMS_43	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard polar	2025-10-24	3180.8
Gas Chromatography	CDP-Ethanolamine_TMS_44	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1566.01
Gas Chromatography	CDP-Ethanolamine_TMS_45	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	standard polar	2025-10-24	3012.62
Gas Chromatography	CDP-Ethanolamine_TMS_46	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	2266.43
Gas Chromatography	CDP-Ethanolamine_TMS_47	C[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	2455.26
Gas Chromatography	CDP-Ethanolamine_TMS_48	C[Si](C)(C)OP(=O)(OCCN)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	2689.28
Gas Chromatography	CDP-Ethanolamine_TMS_49	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1937.2
Gas Chromatography	CDP-Ethanolamine_TMS_50	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OCCN	standard polar	2025-10-24	2479.63
Gas Chromatography	CDP-Ethanolamine_TMS_51	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2876.04
Gas Chromatography	CDP-Ethanolamine_TMS_52	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	standard polar	2025-10-24	1888.08
Gas Chromatography	CDP-Ethanolamine_TMS_53	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1778.59
Gas Chromatography	CDP-Ethanolamine_TMS_54	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2327.26
Gas Chromatography	CDP-Ethanolamine_TMS_55	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2426.04
Gas Chromatography	CDP-Ethanolamine_TMS_56	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	2313.29
Gas Chromatography	CDP-Ethanolamine_TMS_57	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1593.92
Gas Chromatography	CDP-Ethanolamine_TMS_58	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	2345.05
Gas Chromatography	CDP-Ethanolamine_TMS_59	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2418.06
Gas Chromatography	CDP-Ethanolamine_TMS_60	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	609.583
Gas Chromatography	CDP-Ethanolamine_TMS_61	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1051.92
Gas Chromatography	CDP-Ethanolamine_TMS_62	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	3011.3
Gas Chromatography	CDP-Ethanolamine_TMS_63	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	2599.97
Gas Chromatography	CDP-Ethanolamine_TMS_64	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1815.3
Gas Chromatography	CDP-Ethanolamine_TMS_65	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	standard polar	2025-10-24	2991.35
Gas Chromatography	CDP-Ethanolamine_TMS_66	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard polar	2025-10-24	2440.58
Gas Chromatography	CDP-Ethanolamine_TMS_67	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2745.73
Gas Chromatography	CDP-Ethanolamine_TMS_68	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	standard polar	2025-10-24	1089.01
Gas Chromatography	CDP-Ethanolamine_TMS_69	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard polar	2025-10-24	1782.21
Gas Chromatography	CDP-Ethanolamine_TMS_70	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	1839.79
Gas Chromatography	CDP-Ethanolamine_TMS_71	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2699.52
Gas Chromatography	CDP-Ethanolamine_TMS_72	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1081.3
Gas Chromatography	CDP-Ethanolamine_TMS_73	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-24	1959.36
Gas Chromatography	CDP-Ethanolamine_TMS_74	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2830.33
Gas Chromatography	CDP-Ethanolamine_TMS_75	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard polar	2025-10-24	1476.1
Gas Chromatography	CDP-Ethanolamine_TMS_76	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard polar	2025-10-24	3467.46
Gas Chromatography	CDP-Ethanolamine_TMS_77	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	666.462
Gas Chromatography	CDP-Ethanolamine_TMS_78	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard polar	2025-10-24	1374.1
Gas Chromatography	CDP-Ethanolamine_TMS_79	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard polar	2025-10-24	998.962
Gas Chromatography	CDP-Ethanolamine_TMS_80	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-24	1641.62
Gas Chromatography	CDP-Ethanolamine_TMS_81	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2377.5
Gas Chromatography	CDP-Ethanolamine_TMS_82	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1808.47
Gas Chromatography	CDP-Ethanolamine_TMS_83	C[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1759.99
Gas Chromatography	CDP-Ethanolamine_TMS_84	C[Si](C)(C)OP(=O)(OCCN)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1126.4
Gas Chromatography	CDP-Ethanolamine_TMS_85	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	standard polar	2025-10-24	2554.68
Gas Chromatography	CDP-Ethanolamine_TMS_86	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	2780.8
Gas Chromatography	CDP-Ethanolamine_TMS_87	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	standard polar	2025-10-24	1347.74
Gas Chromatography	CDP-Ethanolamine_TMS_88	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1966.56
Gas Chromatography	CDP-Ethanolamine_TMS_89	C[Si](C)(C)N(CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)[Si](C)(C)C	standard polar	2025-10-24	1910.36
Gas Chromatography	CDP-Ethanolamine_TMS_90	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2739.15
Gas Chromatography	CDP-Ethanolamine_TMS_91	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	1613.6
Gas Chromatography	CDP-Ethanolamine_TMS_92	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2933.68
Gas Chromatography	CDP-Ethanolamine_TMS_93	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1719.79
Gas Chromatography	CDP-Ethanolamine_TMS_94	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	968.324
Gas Chromatography	CDP-Ethanolamine_TMS_95	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	3294.9
Gas Chromatography	CDP-Ethanolamine_TMS_96	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2390.73
Gas Chromatography	CDP-Ethanolamine_TMS_97	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1557.42
Gas Chromatography	CDP-Ethanolamine_TMS_98	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	1644.55
Gas Chromatography	CDP-Ethanolamine_TMS_99	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2504.92
Gas Chromatography	CDP-Ethanolamine_TMS_100	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	2463.31
Gas Chromatography	CDP-Ethanolamine_TMS_101	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	standard polar	2025-10-24	3669.96
Gas Chromatography	CDP-Ethanolamine_TMS_102	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard polar	2025-10-24	2369.03
Gas Chromatography	CDP-Ethanolamine_TMS_103	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	1661.89
Gas Chromatography	CDP-Ethanolamine_TMS_104	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1805.04
Gas Chromatography	CDP-Ethanolamine_TMS_105	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	2035.04
Gas Chromatography	CDP-Ethanolamine_TMS_106	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	1028.58
Gas Chromatography	CDP-Ethanolamine_TMS_107	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard polar	2025-10-24	1030.33
Gas Chromatography	CDP-Ethanolamine_TMS_108	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2474.59
Gas Chromatography	CDP-Ethanolamine_TMS_109	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	standard polar	2025-10-24	2081.96
Gas Chromatography	CDP-Ethanolamine_TMS_110	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard polar	2025-10-24	1655.02
Gas Chromatography	CDP-Ethanolamine_TMS_111	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-24	2590.97
Gas Chromatography	CDP-Ethanolamine_TMS_112	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1077.24
Gas Chromatography	CDP-Ethanolamine_TMS_113	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-24	3113.05
Gas Chromatography	CDP-Ethanolamine_TMS_114	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	3137.67
Gas Chromatography	CDP-Ethanolamine_TMS_115	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard polar	2025-10-24	2064.83
Gas Chromatography	CDP-Ethanolamine_TMS_116	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	standard polar	2025-10-24	1330.92
Gas Chromatography	CDP-Ethanolamine_TMS_117	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	899.783
Gas Chromatography	CDP-Ethanolamine_TMS_118	C[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1400.91
Gas Chromatography	CDP-Ethanolamine_TMS_119	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1781.12
Gas Chromatography	CDP-Ethanolamine_TMS_120	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2998.04
Gas Chromatography	CDP-Ethanolamine_TMS_121	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2203.46
Gas Chromatography	CDP-Ethanolamine_TMS_122	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2145.78
Gas Chromatography	CDP-Ethanolamine_TMS_123	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	2543.46
Gas Chromatography	CDP-Ethanolamine_TMS_124	C[Si](C)(C)NCCOP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2113.42
Gas Chromatography	CDP-Ethanolamine_TMS_125	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	2126.18
Gas Chromatography	CDP-Ethanolamine_TMS_126	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	283.87
Gas Chromatography	CDP-Ethanolamine_TMS_127	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1813.86
Gas Chromatography	CDP-Ethanolamine_TMS_128	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-24	2329.66
Gas Chromatography	CDP-Ethanolamine_TMS_129	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	3874.15
Gas Chromatography	CDP-Ethanolamine_TMS_130	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard polar	2025-10-24	1681.93
Gas Chromatography	CDP-Ethanolamine_TMS_131	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	standard polar	2025-10-24	1537.24
Gas Chromatography	CDP-Ethanolamine_TMS_132	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-24	2585.97
Gas Chromatography	CDP-Ethanolamine_TMS_133	C[Si](C)(C)NCCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1428.52
Gas Chromatography	CDP-Ethanolamine_TMS_134	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard polar	2025-10-24	2188.58
Gas Chromatography	CDP-Ethanolamine_TMS_135	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	standard polar	2025-10-24	1315.75
Gas Chromatography	CDP-Ethanolamine_TMS_136	C[Si](C)(C)OP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1138.56

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces
Intestine
Placenta

Tissue Locations

Intestine
Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192372	Ethanolamine-phosphate cytidylyltransferase	Enzyme	Q99447	Homo sapiens
MMDBp0193913	Choline/ethanolaminephosphotransferase 1	Unknown	Q9Y6K0	Homo sapiens
MMDBp0191675	Ethanolaminephosphotransferase 1	Enzyme	Q9C0D9	Saccharomyces cerevisiae

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019977	CDP-Ethanolamine	Cytidine monophosphate	Ethanolaminephosphotransferase 1	Transfer of phosphate group	PathBank	31602464
MMDBr0019984	DG(16:0/16:0/0:0)	Cytidine monophosphate	Ethanolaminephosphotransferase 1	Transfer of phosphate group	PathBank	31602464
MMDBr0019985	Cytidine triphosphate	CDP-Ethanolamine	Ethanolamine-phosphate cytidylyltransferase	Transfer of a cytidylyl group	PathBank	31602464
MMDBr0024900	CDP-Ethanolamine	CMP	Choline/ethanolaminephosphotransferase 1	Transfer of phosphate group	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	3	Human feces; Human saliva	Unknown
Bacteria/Eubacteria	Firmicutes	226	Human feces; Pig ; Human ; Cattle ; Human subgingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	129	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	86	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	71	Human feces; Human appendix biopsy; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	5	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Tenericutes	2	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Microsporidia	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Intestine	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001564

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022691

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

3538

PubChem Compound

123727

PDB ID

Not Available

ChEBI ID

16732

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Pery P, Luffau G, Charley J, Petit A, Rouze P, Bernard S: Cytidine-5'-diphospho-choline conjugates. II.--Immunogenicity in rats. Ann Immunol (Paris). 1979 Jul-Aug;130C(4):531-40. [PubMed:496401 ]
Hirt A, Wagner HP: Nuclear incorporation of radioactive DNA precursors and progression of cells through S. Combined radioautographic and cytophotometric studies on normal and leukaemic bone marrow and thoracic duct lymph cells of man. Cell Tissue Kinet. 1975 Sep;8(5):455-66. [PubMed:1058744 ]
Ito H, Yamamoto H, Kimura Y, Kambe H, Okochi T, Kishimoto S: Affinity chromatography of human plasma gelsolin with polyphosphate compounds on immobilized Cibacron Blue F3GA. J Chromatogr. 1990 Apr 6;526(2):397-406. doi: 10.1016/s0378-4347(00)82523-2. [PubMed:2163407 ]
Herbert KE, Scott DL, Perrett D: Determination of cytidine deaminase activity in synovial fluid by HPLC. J Pharm Biomed Anal. 1989;7(6):737-45. doi: 10.1016/0731-7085(89)80118-9. [PubMed:2490776 ]
Mills GC, Schmalstieg FC, Goldblum RM: Urinary excretion of modified purines and nucleosides in immunodeficient children. Biochem Med. 1985 Aug;34(1):37-51. doi: 10.1016/0006-2944(85)90060-2. [PubMed:4052062 ]
Colonna A, Russo T, Esposito F, Salvatore F, Cimino F: Determination of pseudouridine and other nucleosides in human blood serum by high-performance liquid chromatography. Anal Biochem. 1983 Apr 1;130(1):19-26. doi: 10.1016/0003-2697(83)90644-9. [PubMed:6869800 ]
Weiss GB: Metabolism and actions of CDP-choline as an endogenous compound and administered exogenously as citicoline. Life Sci. 1995;56(9):637-60. doi: 10.1016/0024-3205(94)00427-t. [PubMed:7869846 ]
Parsons NJ, Ashton PR, Constantinidou C, Cole JA, Smith H: Identification by mass spectrometry of CMP-NANA in diffusible material released from high M(r) blood cell fractions that confers serum resistance on gonococci. Microb Pathog. 1993 Apr;14(4):329-35. doi: 10.1006/mpat.1993.1032. [PubMed:8326856 ]
Goldner M, Emond JP, Germani E, Launay JM, Dublanchet A: [Kinetics of sialylation of Neisseria gonorrhoeae by radiolabelled cytidine 5'monophospho-N-acetyl neuraminic acid]. Pathol Biol (Paris). 1996 Apr;44(4):249-53. [PubMed:8763586 ]
Thorell L, Sjoberg LB, Hernell O: Nucleotides in human milk: sources and metabolism by the newborn infant. Pediatr Res. 1996 Dec;40(6):845-52. doi: 10.1203/00006450-199612000-00012. [PubMed:8947961 ]
Liebich HM, Di Stefano C, Wixforth A, Schmid HR: Quantitation of urinary nucleosides by high-performance liquid chromatography. J Chromatogr A. 1997 Feb 28;763(1-2):193-7. doi: 10.1016/s0021-9673(96)00757-1. [PubMed:9129323 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for CDP-Ethanolamine (MMDBc0032973)

MOL for #<Metabolite:0x00007f9aa45bc908>

3D MOL for #<Metabolite:0x00007f9aa45bc908>

3D SDF for #<Metabolite:0x00007f9aa45bc908>

3D-SDF for #<Metabolite:0x00007f9aa45bc908>

PDB for #<Metabolite:0x00007f9aa45bc908>

3D PDB for #<Metabolite:0x00007f9aa45bc908>

SMILES for #<Metabolite:0x00007f9aa45bc908>

INCHI for #<Metabolite:0x00007f9aa45bc908>

Structure for #<Metabolite:0x00007f9aa45bc908>

3D Structure for #<Metabolite:0x00007f9aa45bc908>